NPS-1034 - ≥97% , CAS No.1221713-92-3

CAS: 1221713-92-3 Cat. No.: N413807 分子式: C₃₁H₂₃F₂N₅O₃ 分子量: 551.54

グレード＆純度 ≥97%

Synonyms

N-(3-fluoro-4-(3-phenyl-1H-pyrrolo[2,3-b]pyridin-4-yloxy)phenyl)-2-(4-fluorophenyl)-1,5-dimethyl-3-oxo-2,3-dihydro-1H-pyrazole-4-carboxamide

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

概要

Information

NPS-1034 NPS-1034 is a dual Met (c-Met)/Axl inhibitor with IC50 of 48 nM and 10.3 nM, respectively.

Targets

Axl (Cell-free assay); Met (Cell-free assay) 10.3 nM; 48 nM

In vitro

In HCC827/GR cells, NPS-1034 does not show significant antiproliferative effects, while overcomes gefitinib resistance by inhibiting the phosphorylation of MET, Akt, and Erk. In H820 cells, NPS-1034 enhances sensitivity to EGFR-TKIs. In HCC78 cells, NPS-1034 inhibits ROS1 activity and cell proliferation. In addition, a combination of gefitinib and NPS-1034 enhances cell death by inducing caspase-3 and PARP-1 cleavage. NPS-1034 inhibits the viability of the MKN45 and SNU638 cell lines, which highly express the MET gene and p-MET, with IC50 of 112.7 and 190.3 nmol, respectively.

In vivo

In SCID mice bearing HCC827/GR tumor xenografts, NPS-1034 (10 mg/kg, p.o.) decreases tumor growth, and the combination of gefitinib and NPS-1034 results in enhanced tumor growth inhibition via the inhibition of tumor proliferation and the induction of apoptosis. In nude mice bearing MKN45 xenograft tumors, NPS-1034 (30 mg/kg, p.o.) decreases tumor growth through the inhibition of angiogenesis and the promotion of apoptosis.

Cell Research(from reference)

Cell lines：HCC827/GR, HCC-78 and H820 cells 

Concentrations：~5 μM 

Incubation Time：72 h 

仕様

同義語

N-(3-fluoro-4-(3-phenyl-1H-pyrrolo[2,3-b]pyridin-4-yloxy)phenyl)-2-(4-fluorophenyl)-1,5-dimethyl-3-oxo-2,3-dihydro-1H-pyrazole-4-carboxamide

仕様と純度

≥97%

生化学的・生理学的メカニズム

NPS-1034 is a dual Met (c-Met)/Axl inhibitor with IC50 of 48 nM and 10.3 nM, respectively.

保管条件

Store at -20°C

入荷

Ice chest + Ice pads

この製品は冷冷この冷このこの製品の運送が必要です。地上およびその他の経済サービスは利用できません。

アクションタイプ

INHIBITOR

純度

≥97%

製品の性質

ALogP

4.795

hba_count

4

HBD数

2

回転可能な結合

6

名前と識別子

パブケム・シド

504770674

パブケム・シド・ウル

https://pubchem.ncbi.nlm.nih.gov/substance/504770674

カノニカル・スマイル

CC1=C(C(=O)N(N1C)C2=CC=C(C=C2)F)C(=O)NC3=CC(=C(C=C3)OC4=C5C(=CNC5=NC=C4)C6=CC=CC=C6)F

IUPAC Name

1-(4-fluorophenyl)-N-[3-fluoro-4-[(3-phenyl-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]phenyl]-2,3-dimethyl-5-oxopyrazole-4-carboxamide

InChIKey

RGAZVGZUBCFHRJ-UHFFFAOYSA-N

INCHI

1S/C31H23F2N5O3/c1-18-27(31(40)38(37(18)2)22-11-8-20(32)9-12-22)30(39)36-21-10-13-25(24(33)16-21)41-26-14-15-34-29-28(26)23(17-35-29)19-6-4-3-5-7-19/h3-17H,1-2H3,(H,34,35)(H,36,39)

異性体SMILES

CC1=C(C(=O)N(N1C)C2=CC=C(C=C2)F)C(=O)NC3=CC(=C(C=C3)OC4=C5C(=CNC5=NC=C4)C6=CC=CC=C6)F

分子量

551.54

Reaxy-Rn

21611629

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=21611629&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • 分類 Benzene and substituted derivatives
      • Subclass Anilides

• Kingdom: Organic compounds
• Superclass: Benzenoids
• 分類: Benzene and substituted derivatives
• Subclass: Anilides
• Intermediate Tree Nodes: Not available
• Direct Parent: Aromatic anilides
• Alternative Parents: Diarylethers Phenylpyrroles Phenylpyrazoles Pyrrolopyridines Phenol ethers Phenoxy compounds Pyrazole-4-carboxamides Fluorobenzenes Aryl fluorides Pyridines and derivatives Pyrazolones Heteroaromatic compounds Vinylogous amides Lactams Secondary carboxylic acid amides Azacyclic compounds Organofluorides Organic oxides Hydrocarbon derivatives Organonitrogen compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Aromatic anilide - Diaryl ether - Phenylpyrazole - 3-phenylpyrrole - Pyrrolopyridine - Phenoxy compound - Pyrazole-4-carboxamide - Phenol ether - Fluorobenzene - Halobenzene - Aryl fluoride - Aryl halide - Substituted pyrrole - Pyrazolinone - Pyridine - Azole - Heteroaromatic compound - Vinylogous amide - Pyrazole - Pyrrole - Lactam - Secondary carboxylic acid amide - Carboxamide group - Azacycle - Ether - Carboxylic acid derivative - Organoheterocyclic compound - Organooxygen compound - Organonitrogen compound - Organofluoride - Organohalogen compound - Organic nitrogen compound - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Aromatic heteropolycyclic compound
• 説明: This compound belongs to the class of organic compounds known as aromatic anilides. These are aromatic compounds containing an anilide group in which the carboxamide group is substituted with an aromatic group. They have the general structure RNC(=O)R', where R= benzene, and R = aryl group.
• External Descriptors: Not available

Data sources

1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.

DOI: 10.1186/s13321-016-0174-y

関連ターゲット（人間）

TYRO3 Tchem Tyrosine-protein kinase receptor TYRO3 (1 Activities)

Discover Target: TYRO3

Activity Type	Activity Value -log(M)	Mechanism of Action	Activity Reference	Publications (PubMed IDs)

MERTK Tchem Tyrosine-protein kinase Mer (1 Activities)

Discover Target: MERTK

Activity Type	Activity Value -log(M)	Mechanism of Action	Activity Reference	Publications (PubMed IDs)

AXL Tchem Tyrosine-protein kinase receptor UFO (3 Activities)

Discover Target: AXL

Activity Type	Activity Value -log(M)	Mechanism of Action	Activity Reference	Publications (PubMed IDs)

MET Tclin Hepatocyte growth factor receptor (10718 Activities)

Discover Target: MET

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

FLT3 Tclin Tyrosine-protein kinase receptor FLT3 (13481 Activities)

Discover Target: FLT3

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

AXL Tchem Tyrosine-protein kinase receptor UFO (3469 Activities)

Discover Target: AXL

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

TYRO3 Tchem Tyrosine-protein kinase receptor TYRO3 (2906 Activities)

Discover Target: TYRO3

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

作用メカニズム

化学的性質と物理的性質

• 溶解度: Solubility (25°C) In vitro DMSO: 100 mg/mL warmed with 50ºC Water: bath (181.31 mM); Ethanol: 4 mg/mL (7.25 mM); Water: Insoluble
• DMSO（mg / mL） 最大溶解度: 100
• DMSO（mM） 最大溶解度: 181.3105124
• 水（mg / mL） 最大溶解度: ＜1
• 分子量: 551.500 g/mol
• XLogP3: 5.800
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 6
• Exact Mass: 551.177 Da
• Monoisotopic Mass: 551.177 Da
• Topological Polar Surface Area: 90.600 Ų
• Heavy Atom Count: 41
• Formal Charge: 0
• Complexity: 998.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1

よくある質問

What are the CAS number, molecular formula and molecular weight?

The CAS Number is 1221713-92-3, the molecular formula is C31H23F2N5O3, and the molecular weight is 551.54 g/mol. InChIKey RGAZVGZUBCFHRJ-UHFFFAOYSA-N.

What is the purity of this product?

This product is supplied at ≥97% purity (chemical assay). Lot-specific values are stated on the Certificate of Analysis.

How should this product be stored?

Store at ?20 °C. Freezer storage is required to maintain the specified shelf life.

How is this product shipped?

This product ships in an insulated container with ice pads. Unpack on arrival and transfer it to the storage condition stated above.

What documentation is provided?

Available product documentation, including Certificates of Analysis (COA), Safety Data Sheets (SDS), and specification sheets, is shown in the product document area. Document availability and access follow the current site policy.